#------------------------------------------------------------------------------
#$Date: 2021-04-24 00:31:13 +0300 (Sat, 24 Apr 2021) $
#$Revision: 264486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518623
loop_
_publ_author_name
'Huang, Jingjun'
'Isaac, Matthew'
'Watt, Ryan'
'Becica, Joseph'
'Dennis, Emma'
'Saidaminov, Makhsud I.'
'Sabbers, William A.'
'Leitch, David C.'
_publ_section_title
;
 DMPDAB--Pd--MAH: A Versatile Pd(0) Source for Precatalyst Formation,
 Reaction Screening, and Preparative-Scale Synthesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5636
_journal_page_last               5646
_journal_paper_doi               10.1021/acscatal.1c00288
_journal_year                    2021
_chemical_formula_moiety         'C40 H30 O4 P2 Pd, C4 H10 O'
_chemical_formula_sum            'C44 H40 O5 P2 Pd'
_chemical_formula_weight         817.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.623(2)
_cell_angle_beta                 106.450(2)
_cell_angle_gamma                105.981(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0488(7)
_cell_length_b                   12.4133(8)
_cell_length_c                   15.6581(10)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.868
_cell_measurement_theta_min      2.847
_cell_volume                     1908.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_min         2.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0852 before and 0.0663 after correction. The Ratio of minimum to maximum transmission is 0.8833. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+4.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6594
_reflns_number_total             9217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00288_si_002.cif
_cod_data_source_block           3
_cod_database_code               4518623
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C30(H30), C10(H10), C19(H19), C21(H21), C24(H24),
 C20(H20), C35(H35), C16(H16), C27(H27), C6(H6), C39(H39), C13(H13), C9(H9),
 C8(H8), C26(H26), C15(H15), C36(H36), C25(H25), C7(H7), C34(H34), C31(H31),
 C38(H38), C37(H37), C14(H14), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.19507(3) 0.25792(3) 0.61304(2) 0.03046(9) Uani 1 1 d . . . . .
P1 P 0.30631(9) 0.13781(8) 0.56898(7) 0.0296(2) Uani 1 1 d . . . . .
P2 P 0.31312(9) 0.35118(8) 0.76837(7) 0.0325(2) Uani 1 1 d . . . . .
O1 O 0.3072(2) 0.1144(2) 0.76137(17) 0.0364(6) Uani 1 1 d . . . . .
O3 O 0.1661(4) 0.4477(3) 0.5077(3) 0.0704(10) Uani 1 1 d . . . . .
C17 C 0.3081(3) 0.0121(3) 0.6162(3) 0.0326(8) Uani 1 1 d . . . . .
O4 O 0.1110(4) 0.5314(3) 0.6224(3) 0.0908(13) Uani 1 1 d . . . . .
C22 C 0.3006(4) 0.0126(3) 0.7034(3) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.2432(4) 0.0687(3) 0.4450(3) 0.0352(8) Uani 1 1 d . . . . .
C29 C 0.3960(4) 0.5066(3) 0.7878(3) 0.0409(9) Uani 1 1 d . . . . .
C40 C 0.2139(4) 0.3455(3) 0.8443(3) 0.0370(9) Uani 1 1 d . . . . .
O2 O 0.1702(5) 0.3189(4) 0.3910(3) 0.0928(13) Uani 1 1 d . . . . .
C11 C 0.4809(4) 0.2229(3) 0.5934(3) 0.0359(9) Uani 1 1 d . . . . .
C18 C 0.3073(4) -0.0908(3) 0.5638(3) 0.0409(9) Uani 1 1 d . . . . .
H18 H 0.316131 -0.093312 0.506226 0.049 Uiso 1 1 calc R . . . .
C1 C 0.0498(4) 0.2548(3) 0.4911(3) 0.0397(9) Uani 1 1 d . . . . .
H1 H -0.021976 0.182652 0.451497 0.048 Uiso 1 1 calc R . . . .
C2 C 0.0366(4) 0.3232(3) 0.5660(3) 0.0417(10) Uani 1 1 d . . . . .
H2 H -0.044466 0.299402 0.582068 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5883(4) 0.1956(4) 0.6422(3) 0.0461(10) Uani 1 1 d . . . . .
H12 H 0.573726 0.127683 0.661457 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4524(4) 0.3080(3) 0.8280(3) 0.0367(9) Uani 1 1 d . . . . .
C23 C 0.4350(4) 0.1909(3) 0.8143(3) 0.0361(9) Uani 1 1 d . . . . .
C30 C 0.4019(5) 0.5899(4) 0.8606(3) 0.0578(12) Uani 1 1 d . . . . .
H30 H 0.357653 0.568153 0.900764 0.069 Uiso 1 1 calc R . . . .
C10 C 0.1084(4) 0.0012(4) 0.4035(3) 0.0457(10) Uani 1 1 d . . . . .
H10 H 0.054068 -0.007633 0.439381 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2936(4) -0.1890(4) 0.5957(3) 0.0487(11) Uani 1 1 d . . . . .
H19 H 0.294125 -0.256575 0.559872 0.058 Uiso 1 1 calc R . . . .
C21 C 0.2838(4) -0.0861(4) 0.7349(3) 0.0498(11) Uani 1 1 d . . . . .
H21 H 0.275501 -0.084585 0.792487 0.060 Uiso 1 1 calc R . . . .
C24 C 0.5382(4) 0.1532(4) 0.8543(3) 0.0516(11) Uani 1 1 d . . . . .
H24 H 0.524461 0.074093 0.844605 0.062 Uiso 1 1 calc R . . . .
C20 C 0.2794(4) -0.1872(4) 0.6795(3) 0.0529(12) Uani 1 1 d . . . . .
H20 H 0.266677 -0.254540 0.699545 0.063 Uiso 1 1 calc R . . . .
C35 C 0.1030(4) 0.3800(4) 0.8212(3) 0.0555(12) Uani 1 1 d . . . . .
H35 H 0.081502 0.406042 0.768374 0.067 Uiso 1 1 calc R . . . .
C16 C 0.5059(4) 0.3243(4) 0.5654(4) 0.0535(12) Uani 1 1 d . . . . .
H16 H 0.434332 0.343524 0.532241 0.064 Uiso 1 1 calc R . . . .
C27 C 0.5791(4) 0.3876(4) 0.8835(3) 0.0482(11) Uani 1 1 d . . . . .
H27 H 0.593694 0.466852 0.893674 0.058 Uiso 1 1 calc R . . . .
C3 C 0.1032(5) 0.4437(4) 0.5733(4) 0.0582(13) Uani 1 1 d . . . . .
C6 C 0.3222(5) 0.0808(4) 0.3901(3) 0.0491(11) Uani 1 1 d . . . . .
H6 H 0.412959 0.125119 0.416231 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2437(5) 0.3086(4) 0.9227(3) 0.0568(12) Uani 1 1 d . . . . .
H39 H 0.318385 0.285588 0.939919 0.068 Uiso 1 1 calc R . . . .
C4 C 0.1310(5) 0.3343(5) 0.4537(3) 0.0566(12) Uani 1 1 d . . . . .
C13 C 0.7186(4) 0.2701(5) 0.6624(4) 0.0650(14) Uani 1 1 d . . . . .
H13 H 0.791190 0.251809 0.695254 0.078 Uiso 1 1 calc R . . . .
C9 C 0.0537(5) -0.0527(4) 0.3109(3) 0.0596(13) Uani 1 1 d . . . . .
H9 H -0.036750 -0.098084 0.284492 0.072 Uiso 1 1 calc R . . . .
C8 C 0.1323(6) -0.0397(5) 0.2574(4) 0.0683(15) Uani 1 1 d . . . . .
H8 H 0.095233 -0.075931 0.194354 0.082 Uiso 1 1 calc R . . . .
C26 C 0.6827(4) 0.3501(5) 0.9234(3) 0.0612(13) Uani 1 1 d . . . . .
H26 H 0.766528 0.403962 0.960160 0.073 Uiso 1 1 calc R . . . .
C15 C 0.6348(5) 0.3970(4) 0.5859(4) 0.0699(16) Uani 1 1 d . . . . .
H15 H 0.650103 0.464907 0.566733 0.084 Uiso 1 1 calc R . . . .
C36 C 0.0237(5) 0.3764(5) 0.8753(4) 0.0680(15) Uani 1 1 d . . . . .
H36 H -0.050602 0.400073 0.858951 0.082 Uiso 1 1 calc R . . . .
C25 C 0.6622(5) 0.2339(5) 0.9088(3) 0.0635(14) Uani 1 1 d . . . . .
H25 H 0.732304 0.208916 0.935885 0.076 Uiso 1 1 calc R . . . .
C7 C 0.2662(6) 0.0270(5) 0.2965(3) 0.0660(14) Uani 1 1 d . . . . .
H7 H 0.319265 0.035928 0.259688 0.079 Uiso 1 1 calc R . . . .
C34 C 0.4600(6) 0.5426(5) 0.7287(4) 0.0704(15) Uani 1 1 d . . . . .
H34 H 0.454507 0.488046 0.677824 0.084 Uiso 1 1 calc R . . . .
C31 C 0.4730(6) 0.7054(5) 0.8741(4) 0.0794(17) Uani 1 1 d . . . . .
H31 H 0.476088 0.760892 0.923400 0.095 Uiso 1 1 calc R . . . .
C38 C 0.1639(6) 0.3054(5) 0.9765(4) 0.0781(17) Uani 1 1 d . . . . .
H38 H 0.185305 0.280284 1.029792 0.094 Uiso 1 1 calc R . . . .
C37 C 0.0538(5) 0.3386(5) 0.9522(4) 0.0717(16) Uani 1 1 d . . . . .
H37 H -0.000267 0.335221 0.988385 0.086 Uiso 1 1 calc R . . . .
C14 C 0.7403(5) 0.3695(5) 0.6344(4) 0.0734(17) Uani 1 1 d . . . . .
H14 H 0.827636 0.419021 0.648440 0.088 Uiso 1 1 calc R . . . .
C32 C 0.5387(7) 0.7394(5) 0.8167(5) 0.0861(19) Uani 1 1 d . . . . .
H32 H 0.587584 0.817410 0.827039 0.103 Uiso 1 1 calc R . . . .
C33 C 0.5324(7) 0.6584(6) 0.7436(5) 0.091(2) Uani 1 1 d . . . . .
H33 H 0.576833 0.680987 0.703767 0.110 Uiso 1 1 calc R . . . .
O5 O 0.1078(9) -0.1553(9) 0.9039(5) 0.193(3) Uani 1 1 d . . . . .
C43 C 0.0973(12) -0.0590(9) 0.9222(6) 0.139(4) Uani 1 1 d . . . . .
H43A H 0.018852 -0.063582 0.939576 0.166 Uiso 1 1 calc R . . . .
H43B H 0.089941 -0.026391 0.869554 0.166 Uiso 1 1 calc R . . . .
C42 C -0.0003(12) -0.2374(13) 0.8235(6) 0.208(6) Uani 1 1 d . . . . .
H42A H -0.085509 -0.261252 0.833289 0.249 Uiso 1 1 calc R . . . .
H42B H -0.010137 -0.210650 0.768011 0.249 Uiso 1 1 calc R . . . .
C44 C 0.226(2) 0.0150(12) 1.0034(12) 0.397(17) Uani 1 1 d . . . . .
H44A H 0.302838 0.009626 0.987770 0.595 Uiso 1 1 calc GR . . . .
H44B H 0.226324 -0.012804 1.057001 0.595 Uiso 1 1 calc GR . . . .
H44C H 0.230541 0.094635 1.016159 0.595 Uiso 1 1 calc GR . . . .
C41 C 0.0599(12) -0.3198(8) 0.8258(6) 0.145(5) Uani 1 1 d . . . . .
H41A H 0.071495 -0.341969 0.767695 0.218 Uiso 1 1 calc GR . . . .
H41B H 0.004592 -0.386672 0.836905 0.218 Uiso 1 1 calc GR . . . .
H41C H 0.145924 -0.288753 0.874392 0.218 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 106.32(3) . . ?
C1 Pd1 P1 106.38(12) . . ?
C1 Pd1 P2 146.24(12) . . ?
C1 Pd1 C2 38.55(15) . . ?
C2 Pd1 P1 144.86(12) . . ?
C2 Pd1 P2 108.67(12) . . ?
C17 P1 Pd1 120.04(12) . . ?
C5 P1 Pd1 114.03(12) . . ?
C5 P1 C17 101.12(17) . . ?
C11 P1 Pd1 109.82(12) . . ?
C11 P1 C17 106.39(17) . . ?
C11 P1 C5 103.95(17) . . ?
C29 P2 Pd1 112.16(14) . . ?
C29 P2 C40 103.35(18) . . ?
C29 P2 C28 101.66(18) . . ?
C40 P2 Pd1 116.15(13) . . ?
C28 P2 Pd1 118.03(13) . . ?
C28 P2 C40 103.53(18) . . ?
C23 O1 C22 115.8(3) . . ?
C3 O3 C4 108.6(4) . . ?
C22 C17 P1 121.3(3) . . ?
C22 C17 C18 117.0(4) . . ?
C18 C17 P1 121.6(3) . . ?
C17 C22 O1 120.1(3) . . ?
C21 C22 O1 118.0(4) . . ?
C21 C22 C17 121.9(4) . . ?
C10 C5 P1 118.1(3) . . ?
C6 C5 P1 123.6(3) . . ?
C6 C5 C10 118.2(4) . . ?
C30 C29 P2 123.4(3) . . ?
C34 C29 P2 118.4(4) . . ?
C34 C29 C30 118.1(4) . . ?
C35 C40 P2 118.3(3) . . ?
C39 C40 P2 123.4(3) . . ?
C39 C40 C35 118.3(4) . . ?
C12 C11 P1 123.9(3) . . ?
C12 C11 C16 118.7(4) . . ?
C16 C11 P1 117.3(3) . . ?
C19 C18 C17 121.3(4) . . ?
C2 C1 Pd1 71.5(2) . . ?
C2 C1 C4 106.6(4) . . ?
C4 C1 Pd1 101.6(3) . . ?
C1 C2 Pd1 69.9(2) . . ?
C1 C2 C3 108.4(4) . . ?
C3 C2 Pd1 104.7(3) . . ?
C11 C12 C13 119.7(4) . . ?
C23 C28 P2 118.9(3) . . ?
C23 C28 C27 117.8(3) . . ?
C27 C28 P2 123.2(3) . . ?
C28 C23 O1 116.2(3) . . ?
C24 C23 O1 122.2(4) . . ?
C24 C23 C28 121.5(4) . . ?
C29 C30 C31 120.3(5) . . ?
C9 C10 C5 121.5(4) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C21 C22 119.0(4) . . ?
C23 C24 C25 119.4(4) . . ?
C19 C20 C21 120.5(4) . . ?
C36 C35 C40 120.9(5) . . ?
C15 C16 C11 121.0(5) . . ?
C26 C27 C28 120.8(4) . . ?
O3 C3 C2 108.0(4) . . ?
O4 C3 O3 120.1(5) . . ?
O4 C3 C2 131.9(6) . . ?
C7 C6 C5 120.0(4) . . ?
C40 C39 C38 120.5(5) . . ?
O3 C4 C1 108.2(4) . . ?
O2 C4 O3 119.4(5) . . ?
O2 C4 C1 132.4(5) . . ?
C14 C13 C12 120.4(5) . . ?
C8 C9 C10 119.8(5) . . ?
C9 C8 C7 120.1(5) . . ?
C25 C26 C27 120.0(4) . . ?
C14 C15 C16 119.9(5) . . ?
C37 C36 C35 120.1(5) . . ?
C26 C25 C24 120.4(4) . . ?
C8 C7 C6 120.3(5) . . ?
C29 C34 C33 121.0(5) . . ?
C32 C31 C30 121.0(6) . . ?
C37 C38 C39 120.6(5) . . ?
C36 C37 C38 119.7(5) . . ?
C13 C14 C15 120.3(4) . . ?
C31 C32 C33 119.5(5) . . ?
C32 C33 C34 120.0(6) . . ?
C43 O5 C42 114.0(11) . . ?
O5 C43 C44 104.9(10) . . ?
C41 C42 O5 92.7(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3140(10) . ?
Pd1 P2 2.3211(10) . ?
Pd1 C1 2.104(4) . ?
Pd1 C2 2.125(4) . ?
P1 C17 1.837(4) . ?
P1 C5 1.827(4) . ?
P1 C11 1.819(4) . ?
P2 C29 1.824(4) . ?
P2 C40 1.829(4) . ?
P2 C28 1.827(4) . ?
O1 C22 1.398(5) . ?
O1 C23 1.385(4) . ?
O3 C3 1.393(6) . ?
O3 C4 1.401(6) . ?
C17 C22 1.390(5) . ?
C17 C18 1.394(5) . ?
O4 C3 1.190(6) . ?
C22 C21 1.382(6) . ?
C5 C10 1.387(5) . ?
C5 C6 1.386(5) . ?
C29 C30 1.378(6) . ?
C29 C34 1.376(6) . ?
C40 C35 1.381(6) . ?
C40 C39 1.366(6) . ?
O2 C4 1.188(6) . ?
C11 C12 1.379(5) . ?
C11 C16 1.383(6) . ?
C18 C19 1.379(6) . ?
C1 C2 1.396(6) . ?
C1 C4 1.458(6) . ?
C2 C3 1.443(6) . ?
C12 C13 1.393(6) . ?
C28 C23 1.383(5) . ?
C28 C27 1.398(5) . ?
C23 C24 1.378(5) . ?
C30 C31 1.379(7) . ?
C10 C9 1.368(6) . ?
C19 C20 1.363(6) . ?
C21 C20 1.381(6) . ?
C24 C25 1.380(6) . ?
C35 C36 1.378(6) . ?
C16 C15 1.371(6) . ?
C27 C26 1.380(6) . ?
C6 C7 1.381(6) . ?
C39 C38 1.379(7) . ?
C13 C14 1.360(8) . ?
C9 C8 1.364(7) . ?
C8 C7 1.375(7) . ?
C26 C25 1.366(7) . ?
C15 C14 1.362(8) . ?
C36 C37 1.353(7) . ?
C34 C33 1.382(7) . ?
C31 C32 1.357(9) . ?
C38 C37 1.364(8) . ?
C32 C33 1.363(9) . ?
O5 C43 1.227(10) . ?
O5 C42 1.449(12) . ?
C43 C44 1.534(17) . ?
C42 C41 1.365(15) . ?
